(1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid

C20H28O4 — CID 10382109

IUPAC(1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid
SMILESC=C[C@@]1(C)C[C@@H]2OC(=O)C3=C(CCCC3(C)C)[C@@]2(C)[C@H](C(=O)O)C1
InChIInChI=1S/C20H28O4/c1-6-19(4)10-13(16(21)22)20(5)12-8-7-9-18(2,3)15(12)17(23)24-14(20)11-19/h6,13-14H,1,7-11H2,2-5H3,(H,21,22)/t13-,14-,19+,20-/m0/s1
InChIKeyNTAKAWMWMVZWTA-LHHVKLHASA-N
MW332.44 g/mol
LogP4.11
Rot. Bonds2

About (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid

(1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid (PubChem CID 10382109) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid
PubChem CID10382109
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid
SMILESC=C[C@@]1(C)C[C@@H]2OC(=O)C3=C(CCCC3(C)C)[C@@]2(C)[C@H](C(=O)O)C1
InChIInChI=1S/C20H28O4/c1-6-19(4)10-13(16(21)22)20(5)12-8-7-9-18(2,3)15(12)17(23)24-14(20)11-19/h6,13-14H,1,7-11H2,2-5H3,(H,21,22)/t13-,14-,19+,20-/m0/s1
InChIKeyNTAKAWMWMVZWTA-LHHVKLHASA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid?
The IUPAC name of (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid (CID 10382109) is (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid?
The canonical SMILES for (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid is C=C[C@@]1(C)C[C@@H]2OC(=O)C3=C(CCCC3(C)C)[C@@]2(C)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid?
The InChIKey is NTAKAWMWMVZWTA-LHHVKLHASA-N. The full InChI is InChI=1S/C20H28O4/c1-6-19(4)10-13(16(21)22)20(5)12-8-7-9-18(2,3)15(12)17(23)24-14(20)11-19/h6,13-14H,1,7-11H2,2-5H3,(H,21,22)/t13-,14-,19+,20-/m0/s1.
What are the key properties of (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid?
(1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4aS,10bR)-3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid is sourced from PubChem (CID 10382109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).